Crystal structure and thermal expansion of hexakis(phenylthio)benzene and its CBr₄ clathrate

Abstract

Abstract:The crystal structures of hexakis(pheny1thio)benzene (HPTB) and its CBr, clathrate have been determined by single crystal X-ray diffraction data collected at T = 18°C and refined to final R,,, of 0.036 and 0.047, respectively. Pure HPTB is triclinic, space group Pi (No. 2)

Synthesis of 9,10‐Dimethyl‐2,3,6,7‐Anthracenetetra(thioacetate) and Benzenepentathiol; Improved Syntheses of 1,2,4,5‐Benzenetetra(thioacetate) and Benzenehexathiol

“…The steric interaction of the ortho sulfur atoms causes them to deviate slightly from the anthracene plane, with a S−C‐C−S torsion angle of 8.1(3)° on both sides of the molecule and deviations of the sulfur atoms of 0.102 and 0.097 Å from the mean plane of the anthracene carbon atoms. A similar deviation from planarity was observed in the structure of benzenehexa(phenylthioether), C 6 (SPh) 6 , where the sulfur atoms deviate by 0.137 Å from the central benzene plane …”

Elasticity, Bulk Modulus, and Mode Grüneisen Parameters of the HPTB Molecular Crystal: Computational Investigation of a Clathrate Precursor

“…The energy is represented by a nine-dimensional surface spanned by the unit cell lengths ( a , b , c ), the unit cell angles (α, β, γ), and the Euler angles (ψ 1 , ψ 2 , ψ 3 ) defining the orientation of the molecule with respect to the Cartesian coordinate system in which the equations of motion are written and the compliance tensor is defined. The minimization, with all nine variables treated as free parameters, was carried out using the room temperature crystal structure of HPTB for which the full set of crystallographic data is available (compare to the unit cell dimension at 25 K; see Table ). In light of the very good agreement of the optimized parameters to the experimental values, the potential energy function appears to be acceptable.…”

“…The system of interest is the hexakis(phenylthio)benzene (HPTB) molecular crystal. The HPTB molecule, a hexasubstituted benzene, is highly symmetrical; phenyl groups are located alternatively below and above the plane of the central phenyl ring . This compound represents one of the first attempts to design a molecule that yields a clathrate in its solid phase and is an archetype of a whole family of hexasubstituted benzenes displaying similar structural features. − HPTB can crystallize either as a lattice inclusion compound or as a molecular crystal but not a clathrand ,, ( i.e.…”

“…, a crystal composed exclusively of host molecules and isostructural with the host lattice of its clathrates) . The molecular crystal belongs to the triclinic space group P 1̄ with one molecule per unit cell ,, The HPTB molecular crystal is not a clathrand, per se , yet, we emphasize its structural resemblance to its clathrates thus permitting the HPTB molecular crystal to be regarded as a clathrate precursor …”

Three-dimensional silver(I) co-ordination polymer with pocket structures

“…Also, Pang et al 7 have studied the orientation of the guest molecules in host-guest compounds using hphb as the host. Michalski et al 8 have discussed the crystal structure and thermal expansion of a hphb-CBr 4 clathrate. Recently, the redox properties of polythiaarene derivatives and the crystal structure of a diacetylene-linked polythiaarene have been reported by Tucker et al 9 and Mayor et al, 10 respectively.…”